N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 741521
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-19-9-12(7-13(19)10-20)17-16(21)14-8-15(22-18-14)11-5-3-2-4-6-11/h2-6,8,12-13,20H,7,9-10H2,1H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: IUQKYXVRZAWCLS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-phenylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.845048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3476229
• LogD (pH = 7.4): 0.31292185
• Log P: 0.70169586
• Molar Refractivity: 82.665 cm^3
• Polarizability: 32.575306 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -2.75
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4